Gradients in P(O 2 ) drive demixing, but we need cation thermokinetics for prediction

Gradients in P(O 2 ) drive demixing, but we need cation thermokinetics for prediction µ O µ La µ Sr (La 1-x Sr x )MnO 3±δ P(O 2 ) Air Electrolyt e Kinetic Monte Carlo determination of La, Sr diffusion constants Ab Initio energetics of defect formation, interaction, hopping + empirical defect models Motivation: La 1-x Sr x MnO 3±δ (LSM) demixing potentially influences the cathode performance for Solid Oxide Fuel Cells (SOFC) . Approach: Perform ab initio calculations to parameterize energetics on the perovskite lattice and use Monte Carlo simulations to study the LSM thermokinetics and cation demixing. Model the rate of demixing as a function of realistic SOFC operating conditions j V_A j La j Sr Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La 1-x Sr x MnO 3±δ Dane Morgan, Department of Materials Science and Engineering, University of Wisconsin- Madison

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Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La 1-x Sr x MnO 3± δ. Dane Morgan, Department of Materials Science and Engineering, University of Wisconsin-Madison. - PowerPoint PPT Presentation

Transcript of Gradients in P(O 2 ) drive demixing, but we need cation thermokinetics for prediction

Gradients in P(O2) drive demixing, but we

need cation thermokinetics for prediction

µOµLaµSr

(La1-xSrx)MnO3±δP(O2)

Air

Electrolyte

Kinetic Monte Carlo determination of La, Sr diffusion constants

Ab Initio energetics of defect formation, interaction, hopping

+ empirical defect models

Motivation: La1-xSrxMnO3±δ (LSM) demixing potentially influences the cathode performance for Solid Oxide Fuel Cells (SOFC) .

Approach: Perform ab initio calculations to parameterize energetics on the perovskite lattice and use Monte Carlo simulations to study the LSM thermokinetics and cation demixing.

Model the rate of demixing as a function of realistic SOFC operating conditions

jV_A

jLa jSr

Ab-Initio Based Thermokinetic Modeling of Cation Demixing in La1-xSrxMnO3±δ

Dane Morgan, Department of Materials Science and Engineering, University of Wisconsin-Madison